Compound Detail

CHEMBL516902

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OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL516902
Phase	Preclinical
Structure Type	MOL
InChI Key	BFVLHNPSUDWVHE-QTQZEZTPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.6

MW (Da)

1.93

ALogP

HBA

HBD

137.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.15	6.15	710.0	1
Trypanosoma cruzi CHEMBL368	IC50	5.4	5.345	4000.0	2
Plasmodium falciparum CHEMBL364	IC50	5.05	5.05	8950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	710.0	nM	6.15	Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 infected i...	17698622
Trypanosoma cruzi	IC50	=	4000.0	nM	5.4	Antitrypanosomal activity against tbat1 knockout Trypanosoma cruzi BS221 infecte...	17698622
Trypanosoma cruzi	IC50	=	5150.0	nM	5.29	Antitrypanosomal activity against wild type Trypanosoma cruzi BS221 infected in ...	17698622
Plasmodium falciparum	IC50	=	8950.0	nM	5.05	Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi...	17698622

PubMed	DOI	Target Context	# Activities
17698622	10.1128/aac.00425-07	Trypanosoma cruzi	3
17698622	10.1128/aac.00425-07	Trypanosoma brucei rhodesiense	1
17698622	10.1128/aac.00425-07	Plasmodium falciparum	1
17698622	10.1128/aac.00425-07	ADMET	1

Data from ChEMBL 36 via Core Engine